CAS 162515-68-6 1-(Mercaptomethyl)cyclopropaneacetic acid (HCID 9793825)

이름 및 식별자

우선 이름: 1-(Mercaptomethyl)cyclopropaneacetic acid
IUPAC: 2-[1-(sulfanylmethyl)cyclopropyl]acetic acid
영어명: 2-[1-(Mercaptomethyl)cyclopropyl]acetic acid
분자식: C6H10O2S
분자량: 146.21

이름 및 동의어

162515-68-61-(Mercaptomethyl)cyclopropaneacetic AcidCyclopropaneacetic acid, 1-(mercaptomethyl)-UNII-1X00T93WYX1X00T93WYXDTXSID00167384EC 420-240-3RefChem:74713DTXCID3089875605-290-81-(Mercaptomethyl)cyclopropyl acetic acid2-[1-(Mercaptomethyl)cyclopropyl]acetic acid

이름 더 보기

Montelukast intermediate1-(MercaptomethyLopropaneacetic acidAbametapir Impurity 24Montelukast intermdiateMontelukast Impurity 51Montelukast Intermdiates1-(Mercaptomethyl)-Cyclopropyl

2-(1-(mercaptomethyl)cyclopropyl)acetic acid2-[1-(sulfanylmethyl)cyclopropyl]acetic Acid[1-(Mercaptomethyl)cyclopropyl]acetic acidMFCD034116001-(Mercaptomethyl)cyclopropylacetic acid[1-(sulfanylmethyl)cyclopropyl]acetic acidMontelukast Mercapto ImpuritySCHEMBL625309

데이터베이스 식별자

CAS: 162515-68-6
PubChem CID: 9793825
DTXSID: DTXSID00167384
UNII: 1X00T93WYX
EC Number: 420-240-3、605-290-8
Nikkaji: J3.423.161C

물성

구조 계산 물성

XLogP: 0.6
극성 표면적: 38.3 Å²
수소 결합 공여자 수: 2
수소 결합 수용자 수: 3
회전 가능 결합 수: 3
무거운 원자 수: 9
형식 전하: 0
복잡도: 129

물리화학적 성질

녹는점: 42 · 42-45°C
끓는 점: 290.1 · 290.1±13.0 °C(Predicted)
밀도: 1.228 · 1.228±0.06 g/cm3(Predicted)
인화점: 110 °C · 110 °C
저장 조건: -20 °C · -20°C Freezer
용해도: 메탄올에 용해됨
물리적 상태: 수정 같은
산도 계수 (pKa): 4.76 · 4.76±0.10(Predicted)
색상: 회백색
InChI: InChI=1S/C6H10O2S/c7-5(8)3-6(4-9)1-2-6/h9H,1-4H2,(H,7,8)
InChIKey: VFAXPOVKNPTBTM-UHFFFAOYSA-N
SMILES: C1(CS)(CC(O)=O)CC1

화학적 성질

Off-White Solid

안전 및 규제

GHS 분류

GHS Classification · 6건

Danger

H302: Harmful if swallowed [Warning Acute toxicity, oral]；H312: Harmful in contact with skin [Warning Acute toxicity, dermal]；H314: Causes severe skin burns and eye damage [Danger Skin corrosion/irritation]；H317: May cause an allergic skin reaction [Warning Sensitization, Skin]；H411: Toxic to aquatic life with long lasting effects [Hazardous to the aquatic environment, long-term hazard]

P260, P261, P264, P270, P272, P273, P280, P301+P317, P301+P330+P331, P302+P352, P302+P361+P354, P304+P340, P305+P354+P338, P316, P317, P321, P330, P333+P317, P362+P364, P363, P391, P405, and P501 (click each P-code to see the statement)

Danger

유해성 정보

Regulatory InformationStatus: Active Update: 08-07-2020 https://echa.europa.eu/registration-dossier/-/registered-dossier/31270；Status: Active Update: 15-12-2008 https://echa.europa.eu/registration-dossier/-/registered-dossier/9301

Hazard Classes and Categories · 4건

Acute Tox. 4 (100%)；Acute Tox. 4 (85.7%)；Skin Corr. 1B (100%)；Skin Sens. 1 (92.9%)；Eye Dam. 1 (14.3%)；Aquatic Chronic 2 (100%)

Acute Tox. 4 (100%)；Acute Tox. 4 (52.7%)；Skin Corr. 1B (100%)；Skin Sens. 1 (100%)；Eye Dam. 1 (47.3%)；Aquatic Chronic 2 (52.7%)

Skin corrosion - category 1B；Acute toxicity - category 4；Acute toxicity - category 4；Skin sensitisation - category 1；Hazardous to the aquatic environment (chronic) - category 2

Acute Tox. 4 *；Acute Tox. 4 *；Skin Corr. 1B；Skin Sens. 1；Aquatic Chronic 2

규제 정보

Regulatory InformationStatus: Active Update: 08-07-2020 https://echa.europa.eu/registration-dossier/-/registered-dossier/31270；Status: Active Update: 15-12-2008 https://echa.europa.eu/registration-dossier/-/registered-dossier/9301